N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 592315
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: C(=O)(c1ncc[nH]1)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1ncc[nH]1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-26(19(28)18-24-8-9-25-18)14-16-6-11-27(12-7-16)10-5-15-3-2-4-17(13-15)20(21,22)23/h2-4,8-9,13,16H,5-7,10-12,14H2,1H3,(H,24,25)
• InChIKey: FVQMXHOZSOVNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-imidazole-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.884603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26743326
• LogD (pH = 7.4): 1.3503357
• Log P: 2.574893
• 摩尔折射率: 102.9722 cm^3
• 极化性: 37.915337 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7